include 'COMMON.SCCOR'
include 'COMMON.SCROT'
include 'COMMON.FREE'
+ include 'COMMON.SHIELD'
+ include 'COMMON.CONTROL'
character*1 t1,t2,t3
character*1 onelett(4) /"G","A","P","D"/
character*1 toronelet(-2:2) /"p","a","G","A","P"/
logical lprint
dimension blower(3,3,maxlob)
- character*800 controlcard
+ character*900 controlcard
character*256 bondname_t,thetname_t,rotname_t,torname_t,
& tordname_t,fouriername_t,elename_t,sidename_t,scpname_t,
- & sccorname_t
+ & sccorname_t,tubename_t
integer ilen
external ilen
character*16 key
wsccor=ww(19)
whpb=ww(15)
wstrain=ww(15)
+ wliptran=ww(22)
+ wshield=ww(25)
+ wtube=ww(26)
endif
call card_concat(controlcard,.false.)
call reads(controlcard,"SCPPAR",scpname_t,scpname)
open (iscpp,file=scpname_t,status='old')
rewind(iscpp)
+ call reads(controlcard,"TUBEPAR",tubename_t,tubename)
+ write(iout,*) tubename_t
+ write(iout,*) tubename
+ open (itube,file=tubename_t,status='old')
+ rewind(itube)
+
write (iout,*) "Parameter set:",iparm
write (iout,*) "Energy-term weights:"
do i=1,n_ene
enddo
enddo
endif
+ read(iliptranpar,*) pepliptran
+ do i=1,ntyp
+ read(iliptranpar,*) liptranene(i)
+ enddo
+ close(iliptranpar)
#ifdef CRYST_THETA
C
C Read the parameters of the probability distribution/energy expression
read (isidep,*)(sigii(i),i=1,ntyp)
read (isidep,*)(chip(i),i=1,ntyp)
read (isidep,*)(alp(i),i=1,ntyp)
+ do i=1,ntyp
+ read (isidep,*)(epslip(i,j),j=i,ntyp)
+C write(iout,*) "WARNING!!",i,ntyp
+ write(iout,*) "epslip", i, (epslip(i,j),j=i,ntyp)
+C do j=1,ntyp
+C epslip(i,j)=epslip(i,j)+0.05d0
+C enddo
+ enddo
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp
do i=2,ntyp
do j=1,i-1
eps(i,j)=eps(j,i)
+ epslip(i,j)=epslip(j,i)
enddo
enddo
do i=1,ntyp
do i=1,ntyp
do j=i,ntyp
epsij=eps(i,j)
+ epsijlip=epslip(i,j)
if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
rrij=sigma(i,j)
else
epsij=eps(i,j)
sigeps=dsign(1.0D0,epsij)
epsij=dabs(epsij)
- aa(i,j)=epsij*rrij*rrij
- bb(i,j)=-sigeps*epsij*rrij
- aa(j,i)=aa(i,j)
- bb(j,i)=bb(i,j)
+ aa_aq(i,j)=epsij*rrij*rrij
+ bb_aq(i,j)=-sigeps*epsij*rrij
+ aa_aq(j,i)=aa_aq(i,j)
+ bb_aq(j,i)=bb_aq(i,j)
+ sigeps=dsign(1.0D0,epsijlip)
+ epsijlip=dabs(epsijlip)
+ aa_lip(i,j)=epsijlip*rrij*rrij
+ bb_lip(i,j)=-sigeps*epsijlip*rrij
+ aa_lip(j,i)=aa_lip(i,j)
+ bb_lip(j,i)=bb_lip(i,j)
if (ipot.gt.2) then
sigt1sq=sigma0(i)**2
sigt2sq=sigma0(j)**2
endif
if (lprint) then
write (iout,'(2(a3,2x),3(1pe10.3),5(0pf8.3))')
- & restyp(i),restyp(j),aa(i,j),bb(i,j),augm(i,j),
+ & restyp(i),restyp(j),aa_aq(i,j),bb_aq(i,j),augm(i,j),
& sigma(i,j),r0(i,j),chi(i,j),chi(j,i)
endif
enddo
enddo
+ write(iout,*) "tube param"
+ read(itube,*) epspeptube,sigmapeptube,acavtubpep,bcavtubpep,
+ & ccavtubpep,dcavtubpep,tubetranenepep
+ sigmapeptube=sigmapeptube**6
+ sigeps=dsign(1.0D0,epspeptube)
+ epspeptube=dabs(epspeptube)
+ pep_aa_tube=4.0d0*epspeptube*sigmapeptube**2
+ pep_bb_tube=-sigeps*4.0d0*epspeptube*sigmapeptube
+ write(iout,*) pep_aa_tube,pep_bb_tube,tubetranenepep
+ do i=1,ntyp
+ read(itube,*) epssctube,sigmasctube,acavtub(i),bcavtub(i),
+ & ccavtub(i),dcavtub(i),tubetranene(i)
+ sigmasctube=sigmasctube**6
+ sigeps=dsign(1.0D0,epssctube)
+ epssctube=dabs(epssctube)
+ sc_aa_tube_par(i)=4.0d0*epssctube*sigmasctube**2
+ sc_bb_tube_par(i)=-sigeps*4.0d0*epssctube*sigmasctube
+ write(iout,*) sc_aa_tube_par(i), sc_bb_tube_par(i),tubetranene(i)
+ enddo
+
C
C Define the SC-p interaction constants
C
write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
& ' v3ss:',v3ss
C endif
+ if (shield_mode.gt.0) then
+ pi=3.141592d0
+C VSolvSphere the volume of solving sphere
+C print *,pi,"pi"
+C rpp(1,1) is the energy r0 for peptide group contact and will be used for it
+C there will be no distinction between proline peptide group and normal peptide
+C group in case of shielding parameters
+ VSolvSphere=4.0/3.0*pi*rpp(1,1)**3
+ VSolvSphere_div=VSolvSphere-4.0/3.0*pi*(rpp(1,1)/2.0)**3
+ write (iout,*) VSolvSphere,VSolvSphere_div
+C long axis of side chain
+ do i=1,ntyp
+ long_r_sidechain(i)=vbldsc0(1,i)
+ short_r_sidechain(i)=sigma0(i)
+ enddo
+ buff_shield=1.0d0
+ endif
return
end
projects / unres.git / blobdiff